[D-Asp3,DMAdda5]MC-HtyR
| Internal ID | b1bd1311-fccd-444b-8af9-7c51dc46b5ff |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)O)/C |
| InChI | InChI=1S/C51H70N10O13/c1-28(25-29(2)41(63)26-34-11-8-7-9-12-34)14-20-36-30(3)44(66)59-39(49(71)72)22-23-43(65)61(6)32(5)46(68)55-31(4)45(67)58-38(21-17-33-15-18-35(62)19-16-33)48(70)60-40(50(73)74)27-42(64)56-37(47(69)57-36)13-10-24-54-51(52)53/h7-9,11-12,14-16,18-20,25,29-31,36-41,62-63H,5,10,13,17,21-24,26-27H2,1-4,6H3,(H,55,68)(H,56,64)(H,57,69)(H,58,67)(H,59,66)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-14+,28-25+/t29-,30-,31+,36-,37-,38-,39+,40+,41-/m0/s1 |
| InChI Key | BMYLDJWLCUBHCY-SMHKPUPISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H70N10O13 |
| Molecular Weight | 1031.20 g/mol |
| Exact Mass | 1030.51238233 g/mol |
| Topological Polar Surface Area (TPSA) | 374.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 15 |
| CHEBI:214394 |
| DTXSID701046731 |
| NS00114540 |
| (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
![2D Structure of [D-Asp3,DMAdda5]MC-HtyR](https://plantaedb.com/storage/docs/compounds/2023/11/d-asp3dmadda5mc-htyr.jpg "2D Structure of [D-Asp3,DMAdda5]MC-HtyR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5535 | 55.35% |
| Caco-2 | - | 0.8659 | 86.59% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7150 | 71.50% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.7999 | 79.99% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9181 | 91.81% |
| P-glycoprotein inhibitior | + | 0.7449 | 74.49% |
| P-glycoprotein substrate | + | 0.8824 | 88.24% |
| CYP3A4 substrate | + | 0.7389 | 73.89% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.7752 | 77.52% |
| CYP2C9 inhibition | - | 0.7397 | 73.97% |
| CYP2C19 inhibition | - | 0.7311 | 73.11% |
| CYP2D6 inhibition | - | 0.8811 | 88.11% |
| CYP1A2 inhibition | - | 0.7777 | 77.77% |
| CYP2C8 inhibition | + | 0.7955 | 79.55% |
| CYP inhibitory promiscuity | - | 0.9392 | 93.92% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5857 | 58.57% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6972 | 69.72% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5212 | 52.12% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8585 | 85.85% |
| Acute Oral Toxicity (c) | I | 0.4147 | 41.47% |
| Estrogen receptor binding | + | 0.7412 | 74.12% |
| Androgen receptor binding | + | 0.7815 | 78.15% |
| Thyroid receptor binding | + | 0.6578 | 65.78% |
| Glucocorticoid receptor binding | + | 0.6659 | 66.59% |
| Aromatase binding | + | 0.6492 | 64.92% |
| PPAR gamma | + | 0.7909 | 79.09% |
| Honey bee toxicity | - | 0.6945 | 69.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9306 | 93.06% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.91% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.61% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.83% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.24% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.67% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.60% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.82% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.67% | 91.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.47% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.32% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.95% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.62% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.44% | 96.61% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.35% | 98.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.97% | 97.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.40% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.02% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.84% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.45% | 95.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.22% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.50% | 93.00% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 85.77% | 95.42% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.32% | 96.37% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.78% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.11% | 90.20% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.64% | 82.69% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.32% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.26% | 89.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.92% | 95.34% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.56% | 97.05% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.52% | 98.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683867 |
| LOTUS | LTS0264600 |
| wikiData | Q104246653 |